4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol

C16H22O3 — CID 86027596

IUPAC4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol
SMILESCCCCOc1c(OC)ccc2c1CC=CCC2O
InChIInChI=1S/C16H22O3/c1-3-4-11-19-16-13-7-5-6-8-14(17)12(13)9-10-15(16)18-2/h5-6,9-10,14,17H,3-4,7-8,11H2,1-2H3
InChIKeyBNEIEFLFVMENGU-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.41
Rot. Bonds5

About 4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol

4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol (PubChem CID 86027596) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol.

Molecular Properties

Compound Name4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol
PubChem CID86027596
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol
SMILESCCCCOc1c(OC)ccc2c1CC=CCC2O
InChIInChI=1S/C16H22O3/c1-3-4-11-19-16-13-7-5-6-8-14(17)12(13)9-10-15(16)18-2/h5-6,9-10,14,17H,3-4,7-8,11H2,1-2H3
InChIKeyBNEIEFLFVMENGU-UHFFFAOYSA-N
XLogP3.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol?
The IUPAC name of 4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol (CID 86027596) is 4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol.
What is the SMILES notation for 4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol?
The canonical SMILES for 4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol is CCCCOc1c(OC)ccc2c1CC=CCC2O.
What is the InChIKey of 4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol?
The InChIKey is BNEIEFLFVMENGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-4-11-19-16-13-7-5-6-8-14(17)12(13)9-10-15(16)18-2/h5-6,9-10,14,17H,3-4,7-8,11H2,1-2H3.
What are the key properties of 4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol?
4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol has a molecular weight of 262.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol is sourced from PubChem (CID 86027596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).